MMsINC Database Search


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MMsINC code: MMs02228743

Type: Ionized
Formula: C₁₄H₁₇O₂-

SMILES:

O=C([O-])CC1(CCCCC1)c1ccccc1

InChI:

InChI=1/C14H18O2/c15-13(16)11-14(9-5-2-6-10-14)12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1433 kcal/mol

Physical Properties
Molecular Weight: 217.288 g/mol	logS: -4.03218	SlogP: 2.0285	Reactive groups: 0

Topological Properties
Globularity: 0.279866	Sterimol/B1: 2.79744	Sterimol/B2: 3.66776	Sterimol/B3: 3.91361
Sterimol/B4: 5.88493	Sterimol/L: 12.2449

Surface and Volume Properties
Accessible surface: 418.845	Positive charged surface: 261.813	Negative charged surface: 157.031	Volume: 227.375
Hydrophobic surface: 342.305	Hydrophilic surface: 76.54

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02228742
NCID-ZINC01567771